[(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate

C27H29ClN2O6S2 — CID 118654080

IUPAC[(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccccc2C(=O)c2ccc(C3OCCCc4ccc(Cl)cc43)s2)C[C@@H]1O
InChIInChI=1S/C27H29ClN2O6S2/c28-18-8-7-16-4-3-11-35-27(21(16)13-18)25-10-9-24(37-25)26(32)20-5-1-2-6-22(20)30-19-12-17(23(31)14-19)15-36-38(29,33)34/h1-2,5-10,13,17,19,23,27,30-31H,3-4,11-12,14-15H2,(H2,29,33,34)/t17-,19-,23+,27?/m1/s1
InChIKeyZSWYNYYICYJWKO-UFTPTIHNSA-N
MW577.12 g/mol
LogP4.46
Rot. Bonds8

About [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118654080) has the molecular formula C27H29ClN2O6S2 and a molecular weight of 577.12 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118654080
Molecular FormulaC27H29ClN2O6S2
Molecular Weight577.12 g/mol
Exact Mass576.12
IUPAC Name[(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccccc2C(=O)c2ccc(C3OCCCc4ccc(Cl)cc43)s2)C[C@@H]1O
InChIInChI=1S/C27H29ClN2O6S2/c28-18-8-7-16-4-3-11-35-27(21(16)13-18)25-10-9-24(37-25)26(32)20-5-1-2-6-22(20)30-19-12-17(23(31)14-19)15-36-38(29,33)34/h1-2,5-10,13,17,19,23,27,30-31H,3-4,11-12,14-15H2,(H2,29,33,34)/t17-,19-,23+,27?/m1/s1
InChIKeyZSWYNYYICYJWKO-UFTPTIHNSA-N
XLogP4.46
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.12
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118654080) is [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccccc2C(=O)c2ccc(C3OCCCc4ccc(Cl)cc43)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is ZSWYNYYICYJWKO-UFTPTIHNSA-N. The full InChI is InChI=1S/C27H29ClN2O6S2/c28-18-8-7-16-4-3-11-35-27(21(16)13-18)25-10-9-24(37-25)26(32)20-5-1-2-6-22(20)30-19-12-17(23(31)14-19)15-36-38(29,33)34/h1-2,5-10,13,17,19,23,27,30-31H,3-4,11-12,14-15H2,(H2,29,33,34)/t17-,19-,23+,27?/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 577.12 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118654080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).