N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide

C21H27N7O4S2 — CID 69098309

IUPACN-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(=O)(=O)Nc3ccsc3C(=O)C(=O)[C@@H](N)CCCNC(N)N)c2)cn1
InChIInChI=1S/C21H27N7O4S2/c1-28-12-14(11-26-28)13-4-2-5-15(10-13)34(31,32)27-17-7-9-33-20(17)19(30)18(29)16(22)6-3-8-25-21(23)24/h2,4-5,7,9-12,16,21,25,27H,3,6,8,22-24H2,1H3/t16-/m0/s1
InChIKeyCHRAKUXLTOXEGO-INIZCTEOSA-N
MW505.63 g/mol
LogP0.60
Rot. Bonds12

About N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide

N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide (PubChem CID 69098309) has the molecular formula C21H27N7O4S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide
PubChem CID69098309
Molecular FormulaC21H27N7O4S2
Molecular Weight505.63 g/mol
Exact Mass505.16
IUPAC NameN-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(=O)(=O)Nc3ccsc3C(=O)C(=O)[C@@H](N)CCCNC(N)N)c2)cn1
InChIInChI=1S/C21H27N7O4S2/c1-28-12-14(11-26-28)13-4-2-5-15(10-13)34(31,32)27-17-7-9-33-20(17)19(30)18(29)16(22)6-3-8-25-21(23)24/h2,4-5,7,9-12,16,21,25,27H,3,6,8,22-24H2,1H3/t16-/m0/s1
InChIKeyCHRAKUXLTOXEGO-INIZCTEOSA-N
XLogP0.60
TPSA188.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159554
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159556
(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159584
(2S)-5-(diaminomethylideneamino)-2-[[3-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159591
N-(2-acetylthiophen-3-yl)-2-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 59159606
N-(2-acetylthiophen-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 59159615
N-(2-acetylthiophen-3-yl)-3-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 59159626
N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-2-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 68024510
N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-4-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 68024663
(2S)-5-(diaminomethylamino)-2-[[3-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 69098307
N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide
CID 69098321
(2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 69098362

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide (CID 69098309) is N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide is Cn1cc(-c2cccc(S(=O)(=O)Nc3ccsc3C(=O)C(=O)[C@@H](N)CCCNC(N)N)c2)cn1.
What is the InChIKey of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is CHRAKUXLTOXEGO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N7O4S2/c1-28-12-14(11-26-28)13-4-2-5-15(10-13)34(31,32)27-17-7-9-33-20(17)19(30)18(29)16(22)6-3-8-25-21(23)24/h2,4-5,7,9-12,16,21,25,27H,3,6,8,22-24H2,1H3/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide?
N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 505.63 g/mol, XLogP of 0.60, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-(1-methylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 69098309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).