N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide

C28H29N3O2S3 — CID 22254119

IUPACN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccc2ccccc12
InChIInChI=1S/C28H29N3O2S3/c32-36(33,26-11-5-7-20-6-1-2-8-22(20)26)29-18-19-12-14-21(15-13-19)30-28-31-27-23-9-3-4-10-24(23)34-17-16-25(27)35-28/h1-11,19,21,29H,12-18H2,(H,30,31)
InChIKeyKSPCSLLIKPNJLI-UHFFFAOYSA-N
MW535.76 g/mol
LogP6.56
Rot. Bonds6

About N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 22254119) has the molecular formula C28H29N3O2S3 and a molecular weight of 535.76 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID22254119
Molecular FormulaC28H29N3O2S3
Molecular Weight535.76 g/mol
Exact Mass535.14
IUPAC NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccc2ccccc12
InChIInChI=1S/C28H29N3O2S3/c32-36(33,26-11-5-7-20-6-1-2-8-22(20)26)29-18-19-12-14-21(15-13-19)30-28-31-27-23-9-3-4-10-24(23)34-17-16-25(27)35-28/h1-11,19,21,29H,12-18H2,(H,30,31)
InChIKeyKSPCSLLIKPNJLI-UHFFFAOYSA-N
XLogP6.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 22254119) is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide is O=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is KSPCSLLIKPNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S3/c32-36(33,26-11-5-7-20-6-1-2-8-22(20)26)29-18-19-12-14-21(15-13-19)30-28-31-27-23-9-3-4-10-24(23)34-17-16-25(27)35-28/h1-11,19,21,29H,12-18H2,(H,30,31).
What are the key properties of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 535.76 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 22254119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).