N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide

C18H28N4O5S — CID 100857695

IUPACN-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCc1c(C(=O)N[C@H](C)CN2C[C@H](C)C[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N4O5S/c1-11-5-12(2)9-21(8-11)10-13(3)20-18(23)16-6-15(28(19,26)27)7-17(14(16)4)22(24)25/h6-7,11-13H,5,8-10H2,1-4H3,(H,20,23)(H2,19,26,27)/t11-,12-,13-/m1/s1
InChIKeyKIWCZOZTIMAKDZ-JHJVBQTASA-N
MW412.51 g/mol
LogP1.65
Rot. Bonds6

About N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide

N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide (PubChem CID 100857695) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide
PubChem CID100857695
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC NameN-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCc1c(C(=O)N[C@H](C)CN2C[C@H](C)C[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N4O5S/c1-11-5-12(2)9-21(8-11)10-13(3)20-18(23)16-6-15(28(19,26)27)7-17(14(16)4)22(24)25/h6-7,11-13H,5,8-10H2,1-4H3,(H,20,23)(H2,19,26,27)/t11-,12-,13-/m1/s1
InChIKeyKIWCZOZTIMAKDZ-JHJVBQTASA-N
XLogP1.65
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
CID 60574124
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-2,3,4-trimethoxybenzamide
CID 60574123
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide
CID 71875295
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693
4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide
CID 98726755
2,4-dichloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-5-fluorobenzamide
CID 60573604
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 99845628
4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119491421
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methoxy-4-methylbenzamide
CID 60573440
N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide
CID 52741034
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]pyrimidine-2-carboxamide
CID 95772449
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
The IUPAC name of N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide (CID 100857695) is N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide.
What is the SMILES notation for N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
The canonical SMILES for N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide is Cc1c(C(=O)N[C@H](C)CN2C[C@H](C)C[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
The InChIKey is KIWCZOZTIMAKDZ-JHJVBQTASA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-11-5-12(2)9-21(8-11)10-13(3)20-18(23)16-6-15(28(19,26)27)7-17(14(16)4)22(24)25/h6-7,11-13H,5,8-10H2,1-4H3,(H,20,23)(H2,19,26,27)/t11-,12-,13-/m1/s1.
What are the key properties of N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide has a molecular weight of 412.51 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide is sourced from PubChem (CID 100857695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).