N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide

C20H23N5O3S2 — CID 98062842

IUPACN-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCCNS(=O)(=O)c1cccs1
InChIInChI=1S/C20H23N5O3S2/c1-13-10-18-21-12-15-16-7-6-14(11-17(15)25(18)23-13)24(16)19(26)4-2-8-22-30(27,28)20-5-3-9-29-20/h3,5,9-10,12,14,16,22H,2,4,6-8,11H2,1H3/t14-,16-/m0/s1
InChIKeyNJGQTNJYOOKCIP-HOCLYGCPSA-N
MW445.57 g/mol
LogP2.45
Rot. Bonds6

About N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide

N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide (PubChem CID 98062842) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide
PubChem CID98062842
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCCNS(=O)(=O)c1cccs1
InChIInChI=1S/C20H23N5O3S2/c1-13-10-18-21-12-15-16-7-6-14(11-17(15)25(18)23-13)24(16)19(26)4-2-8-22-30(27,28)20-5-3-9-29-20/h3,5,9-10,12,14,16,22H,2,4,6-8,11H2,1H3/t14-,16-/m0/s1
InChIKeyNJGQTNJYOOKCIP-HOCLYGCPSA-N
XLogP2.45
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide (CID 98062842) is N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCCNS(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The InChIKey is NJGQTNJYOOKCIP-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-13-10-18-21-12-15-16-7-6-14(11-17(15)25(18)23-13)24(16)19(26)4-2-8-22-30(27,28)20-5-3-9-29-20/h3,5,9-10,12,14,16,22H,2,4,6-8,11H2,1H3/t14-,16-/m0/s1.
What are the key properties of N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide?
N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide has a molecular weight of 445.57 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 98062842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).